USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 CYS SG : rot 110:sc= -2.09! USER MOD Set 1.2: A 11 CYS SG : rot -55:sc= 0.73 USER MOD Set 1.3: A 13 SER OG : rot 102:sc= -0.193 USER MOD Set 1.4: A 27 CYS SG : rot 140:sc= 0.866 USER MOD Set 1.5: A 30 CYS SG : rot -51:sc= -0.0503 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 0.298 -8.090 -6.126 1.00 0.00 N ATOM 112 CA VAL A 7 1.595 -8.724 -6.297 1.00 0.00 C ATOM 113 C VAL A 7 2.699 -7.665 -6.364 1.00 0.00 C ATOM 114 O VAL A 7 2.408 -6.473 -6.473 1.00 0.00 O ATOM 115 CB VAL A 7 1.586 -9.662 -7.522 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.566 -10.786 -7.390 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.380 -8.891 -8.816 1.00 0.00 C ATOM 0 HA VAL A 7 1.808 -9.350 -5.430 1.00 0.00 H new ATOM 0 HB VAL A 7 2.571 -10.127 -7.558 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.602 -11.416 -8.279 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.798 -11.386 -6.510 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.432 -10.361 -7.286 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.379 -9.585 -9.657 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.426 -8.366 -8.778 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.187 -8.169 -8.942 1.00 0.00 H new ATOM 127 N CYS A 8 3.909 -8.143 -6.642 1.00 0.00 N ATOM 128 CA CYS A 8 5.024 -7.283 -6.993 1.00 0.00 C ATOM 129 C CYS A 8 5.251 -7.330 -8.524 1.00 0.00 C ATOM 130 O CYS A 8 5.976 -8.208 -9.028 1.00 0.00 O ATOM 131 CB CYS A 8 6.295 -7.680 -6.250 1.00 0.00 C ATOM 132 SG CYS A 8 7.631 -6.460 -6.338 1.00 0.00 S ATOM 0 H CYS A 8 4.139 -9.137 -6.629 1.00 0.00 H new ATOM 0 HA CYS A 8 4.780 -6.264 -6.693 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.049 -7.855 -5.203 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.657 -8.625 -6.654 1.00 0.00 H new ATOM 0 HG CYS A 8 7.793 -5.909 -5.172 1.00 0.00 H new ATOM 137 N PRO A 9 4.955 -6.179 -9.167 1.00 0.00 N ATOM 138 CA PRO A 9 5.315 -5.938 -10.586 1.00 0.00 C ATOM 139 C PRO A 9 6.818 -5.831 -10.830 1.00 0.00 C ATOM 140 O PRO A 9 7.257 -5.637 -11.963 1.00 0.00 O ATOM 141 CB PRO A 9 4.555 -4.689 -11.022 1.00 0.00 C ATOM 142 CG PRO A 9 3.952 -4.050 -9.805 1.00 0.00 C ATOM 143 CD PRO A 9 4.069 -5.076 -8.690 1.00 0.00 C ATOM 0 HA PRO A 9 5.026 -6.798 -11.191 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.227 -3.992 -11.522 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.776 -4.950 -11.738 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.478 -3.131 -9.546 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.910 -3.782 -9.981 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.482 -4.617 -7.792 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.086 -5.465 -8.426 1.00 0.00 H new ATOM 151 N ALA A 10 7.561 -5.722 -9.731 1.00 0.00 N ATOM 152 CA ALA A 10 9.011 -5.608 -9.799 1.00 0.00 C ATOM 153 C ALA A 10 9.650 -6.981 -9.955 1.00 0.00 C ATOM 154 O ALA A 10 10.107 -7.347 -11.038 1.00 0.00 O ATOM 155 CB ALA A 10 9.549 -4.877 -8.575 1.00 0.00 C ATOM 0 H ALA A 10 7.181 -5.710 -8.785 1.00 0.00 H new ATOM 0 HA ALA A 10 9.273 -5.019 -10.678 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.634 -4.802 -8.644 1.00 0.00 H new ATOM 0 HB2 ALA A 10 9.118 -3.877 -8.530 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.280 -5.429 -7.674 1.00 0.00 H new ATOM 161 N CYS A 11 9.579 -7.781 -8.890 1.00 0.00 N ATOM 162 CA CYS A 11 10.398 -8.985 -8.803 1.00 0.00 C ATOM 163 C CYS A 11 9.629 -10.221 -9.249 1.00 0.00 C ATOM 164 O CYS A 11 10.168 -11.333 -9.242 1.00 0.00 O ATOM 165 CB CYS A 11 11.050 -9.134 -7.441 1.00 0.00 C ATOM 166 SG CYS A 11 9.951 -9.398 -6.038 1.00 0.00 S ATOM 0 H CYS A 11 8.971 -7.618 -8.087 1.00 0.00 H new ATOM 0 HA CYS A 11 11.222 -8.875 -9.508 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.747 -9.970 -7.488 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.639 -8.238 -7.247 1.00 0.00 H new ATOM 0 HG CYS A 11 9.067 -8.446 -5.994 1.00 0.00 H new ATOM 171 N GLU A 12 8.320 -10.062 -9.407 1.00 0.00 N ATOM 172 CA GLU A 12 7.392 -11.185 -9.456 1.00 0.00 C ATOM 173 C GLU A 12 7.468 -11.991 -8.159 1.00 0.00 C ATOM 174 O GLU A 12 7.532 -13.221 -8.174 1.00 0.00 O ATOM 175 CB GLU A 12 7.713 -12.019 -10.685 1.00 0.00 C ATOM 176 CG GLU A 12 6.694 -11.976 -11.795 1.00 0.00 C ATOM 177 CD GLU A 12 6.899 -10.965 -12.889 1.00 0.00 C ATOM 178 OE1 GLU A 12 7.688 -11.105 -13.807 1.00 0.00 O ATOM 179 OE2 GLU A 12 6.286 -9.900 -12.660 1.00 0.00 O ATOM 0 H GLU A 12 7.872 -9.151 -9.505 1.00 0.00 H new ATOM 0 HA GLU A 12 6.363 -10.835 -9.540 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.671 -11.688 -11.085 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.839 -13.056 -10.374 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.655 -12.964 -12.254 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.717 -11.793 -11.347 1.00 0.00 H new ATOM 186 N SER A 13 7.203 -11.302 -7.050 1.00 0.00 N ATOM 187 CA SER A 13 6.818 -11.952 -5.802 1.00 0.00 C ATOM 188 C SER A 13 5.385 -11.583 -5.434 1.00 0.00 C ATOM 189 O SER A 13 4.723 -10.836 -6.151 1.00 0.00 O ATOM 190 CB SER A 13 7.783 -11.617 -4.674 1.00 0.00 C ATOM 191 OG SER A 13 9.058 -12.192 -4.894 1.00 0.00 O ATOM 0 H SER A 13 7.249 -10.285 -6.993 1.00 0.00 H new ATOM 0 HA SER A 13 6.868 -13.030 -5.953 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.881 -10.535 -4.587 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.378 -11.978 -3.728 1.00 0.00 H new ATOM 0 HG SER A 13 9.673 -11.506 -5.230 1.00 0.00 H new ATOM 197 N ALA A 14 4.885 -12.222 -4.381 1.00 0.00 N ATOM 198 CA ALA A 14 3.470 -12.147 -4.034 1.00 0.00 C ATOM 199 C ALA A 14 3.267 -11.648 -2.605 1.00 0.00 C ATOM 200 O ALA A 14 2.128 -11.488 -2.158 1.00 0.00 O ATOM 201 CB ALA A 14 2.820 -13.514 -4.219 1.00 0.00 C ATOM 0 H ALA A 14 5.441 -12.800 -3.751 1.00 0.00 H new ATOM 0 HA ALA A 14 2.995 -11.428 -4.701 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.763 -13.453 -3.959 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.920 -13.827 -5.258 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.311 -14.241 -3.572 1.00 0.00 H new ATOM 207 N GLU A 15 4.347 -11.709 -1.832 1.00 0.00 N ATOM 208 CA GLU A 15 4.311 -11.298 -0.435 1.00 0.00 C ATOM 209 C GLU A 15 4.606 -9.800 -0.321 1.00 0.00 C ATOM 210 O GLU A 15 5.730 -9.367 -0.573 1.00 0.00 O ATOM 211 CB GLU A 15 5.335 -12.127 0.328 1.00 0.00 C ATOM 212 CG GLU A 15 5.173 -13.621 0.230 1.00 0.00 C ATOM 213 CD GLU A 15 3.846 -14.206 0.629 1.00 0.00 C ATOM 214 OE1 GLU A 15 2.974 -14.025 -0.246 1.00 0.00 O ATOM 215 OE2 GLU A 15 3.605 -14.646 1.740 1.00 0.00 O ATOM 0 H GLU A 15 5.258 -12.039 -2.151 1.00 0.00 H new ATOM 0 HA GLU A 15 3.322 -11.467 -0.009 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.329 -11.864 -0.033 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.293 -11.844 1.380 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.373 -13.913 -0.801 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.943 -14.083 0.847 1.00 0.00 H new ATOM 222 N LEU A 16 3.698 -9.106 0.363 1.00 0.00 N ATOM 223 CA LEU A 16 3.875 -7.696 0.665 1.00 0.00 C ATOM 224 C LEU A 16 3.503 -7.411 2.118 1.00 0.00 C ATOM 225 O LEU A 16 2.949 -8.268 2.803 1.00 0.00 O ATOM 226 CB LEU A 16 3.057 -6.886 -0.354 1.00 0.00 C ATOM 227 CG LEU A 16 3.179 -7.295 -1.812 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.145 -6.580 -2.670 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.586 -6.959 -2.296 1.00 0.00 C ATOM 0 H LEU A 16 2.829 -9.505 0.718 1.00 0.00 H new ATOM 0 HA LEU A 16 4.919 -7.397 0.571 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.006 -6.947 -0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.350 -5.839 -0.269 1.00 0.00 H new ATOM 0 HG LEU A 16 2.997 -8.366 -1.900 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.256 -6.892 -3.709 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.144 -6.833 -2.320 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.294 -5.503 -2.597 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.689 -7.247 -3.342 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.759 -5.887 -2.196 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.316 -7.502 -1.696 1.00 0.00 H new ATOM 241 N ILE A 17 3.975 -6.272 2.613 1.00 0.00 N ATOM 242 CA ILE A 17 3.933 -5.972 4.038 1.00 0.00 C ATOM 243 C ILE A 17 3.466 -4.538 4.265 1.00 0.00 C ATOM 244 O ILE A 17 3.743 -3.649 3.462 1.00 0.00 O ATOM 245 CB ILE A 17 5.342 -6.239 4.691 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.442 -5.606 3.800 1.00 0.00 C ATOM 247 CG2 ILE A 17 5.601 -7.737 4.960 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.890 -5.933 4.240 1.00 0.00 C ATOM 0 H ILE A 17 4.394 -5.537 2.043 1.00 0.00 H new ATOM 0 HA ILE A 17 3.213 -6.631 4.522 1.00 0.00 H new ATOM 0 HB ILE A 17 5.363 -5.766 5.673 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.302 -5.946 2.774 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.312 -4.524 3.797 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.586 -7.861 5.410 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.841 -8.121 5.640 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.560 -8.288 4.020 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.594 -5.450 3.562 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.054 -5.567 5.254 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.043 -7.012 4.214 1.00 0.00 H new ATOM 260 N TYR A 18 2.641 -4.365 5.292 1.00 0.00 N ATOM 261 CA TYR A 18 1.935 -3.109 5.511 1.00 0.00 C ATOM 262 C TYR A 18 2.585 -2.329 6.652 1.00 0.00 C ATOM 263 O TYR A 18 3.080 -2.918 7.612 1.00 0.00 O ATOM 264 CB TYR A 18 0.439 -3.356 5.797 1.00 0.00 C ATOM 265 CG TYR A 18 -0.416 -2.110 5.754 1.00 0.00 C ATOM 266 CD1 TYR A 18 -0.222 -1.088 6.684 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.460 -1.974 4.837 1.00 0.00 C ATOM 268 CE1 TYR A 18 -1.037 0.038 6.706 1.00 0.00 C ATOM 269 CE2 TYR A 18 -2.288 -0.852 4.845 1.00 0.00 C ATOM 270 CZ TYR A 18 -2.080 0.145 5.795 1.00 0.00 C ATOM 271 OH TYR A 18 -2.898 1.238 5.883 1.00 0.00 O ATOM 0 H TYR A 18 2.444 -5.083 5.989 1.00 0.00 H new ATOM 0 HA TYR A 18 2.004 -2.514 4.600 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.055 -4.071 5.070 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.340 -3.817 6.780 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.579 -1.174 7.403 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.629 -2.752 4.108 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.861 0.824 7.426 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.084 -0.757 4.121 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.585 1.189 5.186 1.00 0.00 H new ATOM 281 N ASP A 19 2.752 -1.030 6.429 1.00 0.00 N ATOM 282 CA ASP A 19 3.572 -0.193 7.289 1.00 0.00 C ATOM 283 C ASP A 19 2.728 0.972 7.842 1.00 0.00 C ATOM 284 O ASP A 19 2.567 2.019 7.198 1.00 0.00 O ATOM 285 CB ASP A 19 4.855 0.254 6.604 1.00 0.00 C ATOM 286 CG ASP A 19 6.111 -0.303 7.248 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.071 -1.344 7.920 1.00 0.00 O ATOM 288 OD2 ASP A 19 7.165 0.342 7.057 1.00 0.00 O ATOM 0 H ASP A 19 2.323 -0.532 5.649 1.00 0.00 H new ATOM 0 HA ASP A 19 3.907 -0.784 8.141 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.825 -0.053 5.559 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.903 1.343 6.615 1.00 0.00 H new ATOM 293 N PRO A 20 2.139 0.741 9.033 1.00 0.00 N ATOM 294 CA PRO A 20 1.170 1.688 9.639 1.00 0.00 C ATOM 295 C PRO A 20 1.748 3.079 9.887 1.00 0.00 C ATOM 296 O PRO A 20 1.027 4.000 10.267 1.00 0.00 O ATOM 297 CB PRO A 20 0.654 1.025 10.911 1.00 0.00 C ATOM 298 CG PRO A 20 1.132 -0.397 10.936 1.00 0.00 C ATOM 299 CD PRO A 20 2.228 -0.481 9.883 1.00 0.00 C ATOM 0 HA PRO A 20 0.352 1.879 8.944 1.00 0.00 H new ATOM 0 HB2 PRO A 20 1.013 1.561 11.790 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.435 1.059 10.940 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.514 -0.664 11.921 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.319 -1.087 10.711 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.208 -0.547 10.356 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.106 -1.378 9.276 1.00 0.00 H new ATOM 307 N GLU A 21 3.078 3.131 9.932 1.00 0.00 N ATOM 308 CA GLU A 21 3.784 4.384 10.167 1.00 0.00 C ATOM 309 C GLU A 21 3.661 5.293 8.944 1.00 0.00 C ATOM 310 O GLU A 21 3.610 6.515 9.075 1.00 0.00 O ATOM 311 CB GLU A 21 5.240 4.051 10.472 1.00 0.00 C ATOM 312 CG GLU A 21 5.488 3.320 11.765 1.00 0.00 C ATOM 313 CD GLU A 21 5.603 4.141 13.019 1.00 0.00 C ATOM 314 OE1 GLU A 21 4.684 4.982 13.113 1.00 0.00 O ATOM 315 OE2 GLU A 21 6.564 4.107 13.768 1.00 0.00 O ATOM 0 H GLU A 21 3.685 2.321 9.809 1.00 0.00 H new ATOM 0 HA GLU A 21 3.351 4.921 11.011 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.634 3.448 9.654 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.810 4.980 10.486 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.679 2.603 11.906 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.407 2.745 11.655 1.00 0.00 H new ATOM 322 N ARG A 22 3.904 4.697 7.779 1.00 0.00 N ATOM 323 CA ARG A 22 3.867 5.430 6.523 1.00 0.00 C ATOM 324 C ARG A 22 2.472 5.359 5.906 1.00 0.00 C ATOM 325 O ARG A 22 2.154 6.107 4.983 1.00 0.00 O ATOM 326 CB ARG A 22 4.901 4.896 5.522 1.00 0.00 C ATOM 327 CG ARG A 22 6.199 5.689 5.468 1.00 0.00 C ATOM 328 CD ARG A 22 7.243 5.097 6.352 1.00 0.00 C ATOM 329 NE ARG A 22 8.176 6.100 6.846 1.00 0.00 N ATOM 330 CZ ARG A 22 9.182 5.817 7.676 1.00 0.00 C ATOM 331 NH1 ARG A 22 9.522 4.562 7.955 1.00 0.00 N ATOM 332 NH2 ARG A 22 9.899 6.815 8.196 1.00 0.00 N ATOM 0 H ARG A 22 4.129 3.707 7.682 1.00 0.00 H new ATOM 0 HA ARG A 22 4.115 6.468 6.746 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.133 3.862 5.776 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.454 4.887 4.528 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.565 5.719 4.442 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.009 6.719 5.769 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.764 4.601 7.196 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.791 4.332 5.802 1.00 0.00 H new ATOM 0 HE ARG A 22 8.055 7.066 6.543 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.010 3.789 7.531 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.295 4.373 8.593 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.676 7.781 7.958 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.670 6.612 8.832 1.00 0.00 H new ATOM 346 N GLY A 23 1.720 4.344 6.316 1.00 0.00 N ATOM 347 CA GLY A 23 0.484 3.975 5.637 1.00 0.00 C ATOM 348 C GLY A 23 0.791 3.349 4.280 1.00 0.00 C ATOM 349 O GLY A 23 0.204 3.725 3.266 1.00 0.00 O ATOM 0 H GLY A 23 1.947 3.759 7.120 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.080 3.272 6.250 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.143 4.857 5.505 1.00 0.00 H new ATOM 353 N GLU A 24 1.810 2.498 4.263 1.00 0.00 N ATOM 354 CA GLU A 24 2.409 2.039 3.013 1.00 0.00 C ATOM 355 C GLU A 24 2.478 0.512 2.997 1.00 0.00 C ATOM 356 O GLU A 24 2.948 -0.099 3.955 1.00 0.00 O ATOM 357 CB GLU A 24 3.793 2.666 2.903 1.00 0.00 C ATOM 358 CG GLU A 24 4.649 2.176 1.765 1.00 0.00 C ATOM 359 CD GLU A 24 5.822 3.025 1.359 1.00 0.00 C ATOM 360 OE1 GLU A 24 5.719 4.109 0.814 1.00 0.00 O ATOM 361 OE2 GLU A 24 6.902 2.567 1.791 1.00 0.00 O ATOM 0 H GLU A 24 2.241 2.110 5.102 1.00 0.00 H new ATOM 0 HA GLU A 24 1.807 2.341 2.156 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.675 3.745 2.805 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.327 2.487 3.836 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.025 1.188 2.029 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.008 2.050 0.893 1.00 0.00 H new ATOM 368 N ILE A 25 2.217 -0.053 1.823 1.00 0.00 N ATOM 369 CA ILE A 25 2.431 -1.474 1.588 1.00 0.00 C ATOM 370 C ILE A 25 3.640 -1.679 0.677 1.00 0.00 C ATOM 371 O ILE A 25 3.891 -0.871 -0.216 1.00 0.00 O ATOM 372 CB ILE A 25 1.136 -2.139 0.990 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.114 -1.595 1.730 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.195 -3.682 1.009 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.733 -0.328 1.088 1.00 0.00 C ATOM 0 H ILE A 25 1.855 0.456 1.016 1.00 0.00 H new ATOM 0 HA ILE A 25 2.639 -1.963 2.539 1.00 0.00 H new ATOM 0 HB ILE A 25 1.069 -1.865 -0.063 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.871 -2.378 1.764 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.158 -1.370 2.761 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.276 -4.087 0.585 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.047 -4.021 0.419 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.304 -4.029 2.036 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.602 -0.014 1.667 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.006 0.473 1.079 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.039 -0.551 0.066 1.00 0.00 H new ATOM 387 N VAL A 26 4.456 -2.669 1.026 1.00 0.00 N ATOM 388 CA VAL A 26 5.764 -2.835 0.404 1.00 0.00 C ATOM 389 C VAL A 26 5.979 -4.303 0.026 1.00 0.00 C ATOM 390 O VAL A 26 5.324 -5.187 0.579 1.00 0.00 O ATOM 391 CB VAL A 26 6.879 -2.274 1.306 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.197 -2.087 0.562 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.463 -0.984 1.995 1.00 0.00 C ATOM 0 H VAL A 26 4.234 -3.367 1.736 1.00 0.00 H new ATOM 0 HA VAL A 26 5.803 -2.256 -0.519 1.00 0.00 H new ATOM 0 HB VAL A 26 7.045 -3.027 2.076 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.947 -1.689 1.245 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.534 -3.047 0.172 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.053 -1.390 -0.264 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.281 -0.625 2.620 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.224 -0.231 1.244 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.586 -1.169 2.615 1.00 0.00 H new ATOM 403 N CYS A 27 7.125 -4.543 -0.609 1.00 0.00 N ATOM 404 CA CYS A 27 7.555 -5.896 -0.933 1.00 0.00 C ATOM 405 C CYS A 27 8.447 -6.442 0.190 1.00 0.00 C ATOM 406 O CYS A 27 9.600 -6.006 0.311 1.00 0.00 O ATOM 407 CB CYS A 27 8.264 -5.940 -2.281 1.00 0.00 C ATOM 408 SG CYS A 27 8.536 -7.601 -2.948 1.00 0.00 S ATOM 0 H CYS A 27 7.772 -3.814 -0.909 1.00 0.00 H new ATOM 0 HA CYS A 27 6.675 -6.534 -1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.680 -5.367 -3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.228 -5.441 -2.184 1.00 0.00 H new ATOM 0 HG CYS A 27 8.316 -7.596 -4.229 1.00 0.00 H new ATOM 413 N ALA A 28 8.104 -7.660 0.610 1.00 0.00 N ATOM 414 CA ALA A 28 8.943 -8.429 1.519 1.00 0.00 C ATOM 415 C ALA A 28 9.910 -9.307 0.734 1.00 0.00 C ATOM 416 O ALA A 28 10.263 -10.408 1.162 1.00 0.00 O ATOM 417 CB ALA A 28 8.072 -9.258 2.458 1.00 0.00 C ATOM 0 H ALA A 28 7.245 -8.134 0.331 1.00 0.00 H new ATOM 0 HA ALA A 28 9.536 -7.744 2.125 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.708 -9.830 3.134 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.429 -8.596 3.038 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.456 -9.942 1.874 1.00 0.00 H new ATOM 423 N LYS A 29 10.491 -8.716 -0.305 1.00 0.00 N ATOM 424 CA LYS A 29 11.407 -9.423 -1.183 1.00 0.00 C ATOM 425 C LYS A 29 12.449 -8.463 -1.752 1.00 0.00 C ATOM 426 O LYS A 29 13.631 -8.558 -1.417 1.00 0.00 O ATOM 427 CB LYS A 29 10.688 -10.121 -2.337 1.00 0.00 C ATOM 428 CG LYS A 29 11.281 -11.484 -2.702 1.00 0.00 C ATOM 429 CD LYS A 29 12.782 -11.447 -2.917 1.00 0.00 C ATOM 430 CE LYS A 29 13.203 -11.228 -4.310 1.00 0.00 C ATOM 431 NZ LYS A 29 14.422 -12.011 -4.638 1.00 0.00 N ATOM 0 H LYS A 29 10.339 -7.740 -0.558 1.00 0.00 H new ATOM 0 HA LYS A 29 11.893 -10.187 -0.576 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.638 -10.251 -2.073 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.718 -9.476 -3.215 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.052 -12.196 -1.909 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.800 -11.851 -3.609 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.204 -10.656 -2.297 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.208 -12.388 -2.568 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.395 -11.511 -4.985 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.396 -10.167 -4.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.692 -11.834 -5.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 15.199 -11.723 -4.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 14.229 -13.025 -4.508 1.00 0.00 H new ATOM 445 N CYS A 30 11.949 -7.377 -2.346 1.00 0.00 N ATOM 446 CA CYS A 30 12.822 -6.390 -2.964 1.00 0.00 C ATOM 447 C CYS A 30 12.822 -5.076 -2.193 1.00 0.00 C ATOM 448 O CYS A 30 13.532 -4.136 -2.563 1.00 0.00 O ATOM 449 CB CYS A 30 12.540 -6.219 -4.445 1.00 0.00 C ATOM 450 SG CYS A 30 10.925 -5.552 -4.891 1.00 0.00 S ATOM 0 H CYS A 30 10.953 -7.164 -2.409 1.00 0.00 H new ATOM 0 HA CYS A 30 13.840 -6.775 -2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.305 -5.565 -4.864 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.652 -7.190 -4.927 1.00 0.00 H new ATOM 0 HG CYS A 30 9.994 -6.234 -4.293 1.00 0.00 H new ATOM 455 N GLY A 31 11.788 -4.913 -1.361 1.00 0.00 N ATOM 456 CA GLY A 31 11.654 -3.709 -0.553 1.00 0.00 C ATOM 457 C GLY A 31 10.741 -2.684 -1.217 1.00 0.00 C ATOM 458 O GLY A 31 10.624 -1.553 -0.731 1.00 0.00 O ATOM 0 H GLY A 31 11.041 -5.596 -1.234 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.255 -3.971 0.427 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.638 -3.269 -0.390 1.00 0.00 H new ATOM 462 N TYR A 32 10.417 -2.961 -2.482 1.00 0.00 N ATOM 463 CA TYR A 32 9.640 -2.032 -3.291 1.00 0.00 C ATOM 464 C TYR A 32 8.258 -1.825 -2.668 1.00 0.00 C ATOM 465 O TYR A 32 7.484 -2.777 -2.552 1.00 0.00 O ATOM 466 CB TYR A 32 9.519 -2.515 -4.748 1.00 0.00 C ATOM 467 CG TYR A 32 8.661 -1.635 -5.631 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.050 -0.331 -5.951 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.552 -2.167 -6.288 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.315 0.444 -6.847 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.810 -1.409 -7.188 1.00 0.00 C ATOM 472 CZ TYR A 32 7.202 -0.109 -7.476 1.00 0.00 C ATOM 473 OH TYR A 32 6.476 0.589 -8.400 1.00 0.00 O ATOM 0 H TYR A 32 10.682 -3.820 -2.963 1.00 0.00 H new ATOM 0 HA TYR A 32 10.165 -1.077 -3.310 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.517 -2.579 -5.181 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.106 -3.524 -4.750 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.937 0.084 -5.495 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.263 -3.189 -6.094 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.606 1.464 -7.052 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.934 -1.829 -7.660 1.00 0.00 H new ATOM 0 HH TYR A 32 5.739 0.032 -8.726 1.00 0.00 H new ATOM 483 N VAL A 33 7.871 -0.556 -2.566 1.00 0.00 N ATOM 484 CA VAL A 33 6.515 -0.193 -2.193 1.00 0.00 C ATOM 485 C VAL A 33 5.518 -0.738 -3.220 1.00 0.00 C ATOM 486 O VAL A 33 5.856 -0.895 -4.394 1.00 0.00 O ATOM 487 CB VAL A 33 6.383 1.327 -1.975 1.00 0.00 C ATOM 488 CG1 VAL A 33 4.957 1.746 -1.634 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.359 1.831 -0.924 1.00 0.00 C ATOM 0 H VAL A 33 8.485 0.240 -2.739 1.00 0.00 H new ATOM 0 HA VAL A 33 6.275 -0.656 -1.236 1.00 0.00 H new ATOM 0 HB VAL A 33 6.638 1.794 -2.926 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.920 2.826 -1.490 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.290 1.465 -2.449 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.640 1.247 -0.718 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.235 2.907 -0.799 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.163 1.330 0.024 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.379 1.618 -1.243 1.00 0.00 H new ATOM 499 N ILE A 34 4.249 -0.679 -2.835 1.00 0.00 N ATOM 500 CA ILE A 34 3.150 -1.017 -3.731 1.00 0.00 C ATOM 501 C ILE A 34 2.229 0.190 -3.894 1.00 0.00 C ATOM 502 O ILE A 34 2.337 0.941 -4.859 1.00 0.00 O ATOM 503 CB ILE A 34 2.389 -2.278 -3.170 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.346 -3.499 -3.212 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.049 -2.557 -3.875 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.621 -4.051 -4.631 1.00 0.00 C ATOM 0 H ILE A 34 3.954 -0.398 -1.900 1.00 0.00 H new ATOM 0 HA ILE A 34 3.530 -1.271 -4.720 1.00 0.00 H new ATOM 0 HB ILE A 34 2.108 -2.072 -2.137 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.295 -3.217 -2.756 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.923 -4.297 -2.601 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.583 -3.439 -3.435 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.388 -1.699 -3.753 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.226 -2.731 -4.936 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.299 -4.902 -4.565 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.683 -4.369 -5.086 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.075 -3.272 -5.243 1.00 0.00 H new ATOM 518 N GLU A 35 1.400 0.406 -2.879 1.00 0.00 N ATOM 519 CA GLU A 35 0.565 1.600 -2.811 1.00 0.00 C ATOM 520 C GLU A 35 0.591 2.178 -1.396 1.00 0.00 C ATOM 521 O GLU A 35 1.209 1.609 -0.499 1.00 0.00 O ATOM 522 CB GLU A 35 -0.846 1.208 -3.234 1.00 0.00 C ATOM 523 CG GLU A 35 -1.597 0.323 -2.275 1.00 0.00 C ATOM 524 CD GLU A 35 -2.916 0.822 -1.753 1.00 0.00 C ATOM 525 OE1 GLU A 35 -2.804 1.924 -1.173 1.00 0.00 O ATOM 526 OE2 GLU A 35 -3.938 0.158 -1.746 1.00 0.00 O ATOM 0 H GLU A 35 1.288 -0.231 -2.090 1.00 0.00 H new ATOM 0 HA GLU A 35 0.939 2.376 -3.480 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.425 2.119 -3.387 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.788 0.701 -4.197 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.771 -0.634 -2.767 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.949 0.129 -1.420 1.00 0.00 H new